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Compound Detail

CHEMBL192475

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CN(C)CCN1C(=O)c2c(c3c4cc(O)ccc4[nH]c3c3cc4ccccc4cc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192475
Phase Preclinical
Structure Type MOL
InChI Key YKTZNAGKGMBIMN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.49
ALogP
4
HBA
2
HBD
76.6
PSA (Ų)
0.33
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O3
MW 423.47
Aromatic Rings 5
Heavy Atoms 32

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.44 7.44 36.0 1
DU-145
CHEMBL613508
 IC50 6.97 6.97 108.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 36.0 nM 7.44 In vitro antiproliferative activity against murine leukemia L1210 cells 15743184
DU-145 IC50 = 108.0 nM 6.97 In vitro antiproliferative activity against human prostate cancer DU145 cells 15743184

Literature References

PubMed DOI Target Context # Activities
15743184 10.1021/jm049213f L1210 1
15743184 10.1021/jm049213f DU-145 1
15743184 10.1021/jm049213f HT-29 1

Data from ChEMBL 36 via Core Engine